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Molecule
Methyl (2-Hydroxyphenyl)Acetate
CAS: 22446-37-3 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22446-37-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
22446-37-3
SMILES
COC(=O)Cc1ccccc1O
InChI Key
BVBSGGBDFJUSIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3
Names and Synonyms
- Methyl (2-Hydroxyphenyl)Acetate Common Name
- Benzeneacetic acid, 2-hydroxy-, methyl ester Synonym
- Acetic acid, (o-hydroxyphenyl)-, methyl ester Synonym
- Methyl o-hydroxyphenylacetate Synonym
- Methyl 2-hydroxybenzeneacetate Synonym
- 2-Hydroxyphenylacetic acid methyl ester Synonym
- Methyl (2-hydroxyphenyl)acetate Synonym
- 2-(2-Hydroxyphenyl)acetic acid methyl ester Synonym
- Methyl 2-(2′-hydroxyphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVBSGGBDFJUSIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | Methyl (2-hydroxyphenyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1076999999999997 | RDKit |
| 1.1077 | RDKit | |
| Molar Refractivity | 43.82680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 90-94 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
